PC-Compounds ::= { { id { id cid 70526071 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, element { o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 22, 22, 23, 23 }, aid2 { 11, 37, 19, 45, 21, 46, 24, 47, 6, 7, 31, 8, 10, 25, 9, 11, 26, 9, 27, 28, 29, 30, 12, 32, 33, 13, 34, 14, 35, 36, 15, 16, 17, 18, 19, 38, 20, 39, 22, 40, 23, 41, 21, 21, 42, 24, 43, 24, 44 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 8, bottom 10, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 5, top 9, bottom 11, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 7, bottom 13, below 34, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { -40379, 10, -4 }, { -36657, 10, -4 }, { -44433, 10, -4 }, { 73529, 10, -4 }, { -5545, 10, -4 }, { 478, 10, -3 }, { -17494, 10, -4 }, { 1949, 10, -4 }, { -13202, 10, -4 }, { 18717, 10, -4 }, { -29166, 10, -4 }, { 21285, 10, -4 }, { -33227, 10, -4 }, { 35203, 10, -4 }, { -33086, 10, -4 }, { -37123, 10, -4 }, { 45706, 10, -4 }, { 37581, 10, -4 }, { -36836, 10, -4 }, { -40873, 10, -4 }, { -40731, 10, -4 }, { 58584, 10, -4 }, { 50459, 10, -4 }, { 60961, 10, -4 }, { 3277, 10, -4 }, { -20211, 10, -4 }, { 6532, 10, -4 }, { 547, 10, -3 }, { -17193, 10, -4 }, { -16351, 10, -4 }, { -7419, 10, -4 }, { 20153, 10, -4 }, { 26126, 10, -4 }, { -26508, 10, -4 }, { 19849, 10, -4 }, { 14061, 10, -4 }, { -38208, 10, -4 }, { -30047, 10, -4 }, { -37426, 10, -4 }, { 43981, 10, -4 }, { 29484, 10, -4 }, { -43914, 10, -4 }, { 66726, 10, -4 }, { 52181, 10, -4 }, { -33703, 10, -4 }, { -46802, 10, -4 }, { 73344, 10, -4 } }, y { { -25385, 10, -4 }, { 29248, 10, -4 }, { 36636, 10, -4 }, { 16011, 10, -4 }, { -12977, 10, -4 }, { -2132, 10, -3 }, { -21334, 10, -4 }, { -35147, 10, -4 }, { -35711, 10, -4 }, { -16274, 10, -4 }, { -16825, 10, -4 }, { -2545, 10, -4 }, { -2546, 10, -4 }, { 2399, 10, -4 }, { 6919, 10, -4 }, { 1163, 10, -4 }, { -628, 10, -4 }, { 10002, 10, -4 }, { 20095, 10, -4 }, { 14338, 10, -4 }, { 23803, 10, -4 }, { 3948, 10, -4 }, { 14579, 10, -4 }, { 11552, 10, -4 }, { -21455, 10, -4 }, { -20882, 10, -4 }, { -43116, 10, -4 }, { -361, 10, -2 }, { -42843, 10, -4 }, { -3892, 10, -3 }, { -48, 10, -2 }, { -15786, 10, -4 }, { -2346, 10, -3 }, { -1777, 10, -3 }, { -2984, 10, -4 }, { 4852, 10, -4 }, { -34166, 10, -4 }, { 4046, 10, -4 }, { -6079, 10, -4 }, { -6559, 10, -4 }, { 12406, 10, -4 }, { 17086, 10, -4 }, { 1554, 10, -4 }, { 20488, 10, -4 }, { 24896, 10, -4 }, { 37346, 10, -4 }, { 21093, 10, -4 } }, z { { 1572, 10, -4 }, { 18602, 10, -4 }, { -7042, 10, -4 }, { -5183, 10, -4 }, { -3026, 10, -4 }, { 3184, 10, -4 }, { -4944, 10, -4 }, { -2429, 10, -4 }, { -1995, 10, -4 }, { -112, 10, -4 }, { 3747, 10, -4 }, { 6103, 10, -4 }, { 895, 10, -4 }, { 3102, 10, -4 }, { 11139, 10, -4 }, { -11976, 10, -4 }, { 11768, 10, -4 }, { -8349, 10, -4 }, { 8513, 10, -4 }, { -14602, 10, -4 }, { -4358, 10, -4 }, { 8986, 10, -4 }, { -11132, 10, -4 }, { -2464, 10, -4 }, { 14064, 10, -4 }, { -15562, 10, -4 }, { 3506, 10, -4 }, { -12778, 10, -4 }, { -9275, 10, -4 }, { 8011, 10, -4 }, { 2735, 10, -4 }, { -10991, 10, -4 }, { 3631, 10, -4 }, { 14359, 10, -4 }, { 16977, 10, -4 }, { 2437, 10, -4 }, { 5124, 10, -4 }, { 21175, 10, -4 }, { -20068, 10, -4 }, { 2071, 10, -3 }, { -15188, 10, -4 }, { -24667, 10, -4 }, { 15772, 10, -4 }, { -20088, 10, -4 }, { 26783, 10, -4 }, { -16449, 10, -4 }, { -13474, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0434247700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 528929, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50752, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10411042 1 17689998264186048759", "105312 117 18342179977111693534", "10615611 76 17604445092565653772", "10670039 82 18340487858833791726", "10937287 8 18340486647606015667", "11135609 187 18338791197035496273", "11273773 118 18262815033491239162", "11370993 144 15068887625751647202", "12107183 9 18117261585417392946", "12390115 104 18410863156936643582", "12422481 6 17749381513101527918", "12788726 201 18190727833854461099", "12978246 48 18335988639698984497", "13103583 49 11242255087168175935", "14068700 675 18194111052918278495", "14251757 5 18341054133171255584", "14251764 75 18196942076069017049", "14294032 229 18343021121161798639", "14347329 18 18413103961992695744", "14508225 48 17552062318694556167", "14713325 29 18337116773279218747", "14767858 380 18269531945967914991", "14790565 3 18334296504905767684", "14848178 96 18268708307777330239", "14931854 50 18059283271853189261", "14950920 106 14273748364390733212", "15021287 119 17240478135590867740", "15163728 17 18342748368424870231", "15183329 4 18408040711379400934", "15513586 35 17535210034833877380", "21279426 13 18200884981043654894", "21302155 148 18261115162344357044", "21388113 180 17827066317277609925", "21401589 2 18335428924404148259", "22956985 138 16528649084872942451", "235170 7 15841546370865774484", "23559900 14 17987236621555877430", "283562 15 18409164455044602875", "350125 39 18338518646588623203", "397830 11 11747218035193158788", "469060 322 18265352749225338619", "474 4 18052529972930410675", "5283173 99 18271526524337646520", "5372103 7 17315328386136984125", "57724786 102 18118398441125872059", "6034566 193 18338804407959026225", "6299153 45 18262227817125778130", "6327066 14 18334850572624546453", "7064713 232 18335134285115583980", "7288768 16 18262248711904082123", "7808743 9 18409728477926665874", "9953998 17 11170178887775150510", "9981440 41 18409163282238605931" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46545, 10, -2 }, { 1487, 10, -2 }, { 414, 10, -2 }, { 122, 10, -2 }, { 2224, 10, -2 }, { 131, 10, -2 }, { -12, 10, -2 }, { -1315, 10, -2 }, { 85, 10, -2 }, { -559, 10, -2 }, { 23, 10, -2 }, { -47, 10, -2 }, { -74, 10, -2 }, { -89, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 99439, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2591, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 83, 97, 93, 123, 177, 200, 73, 109, 205, 127, 156, 29, 12, 182, 105, 115, 173, 161, 106, 103, 95, 67, 230, 91, 159, 195, 77, 240, 75, 40, 167, 10, 16, 108, 183, 36, 126, 135, 118, 81, 5, 102, 157, 190, 107, 196, 110, 189, 188, 185, 166, 165, 150, 237, 170, 14, 160, 133, 131, 138, 210, 226, 223, 55, 152, 113, 186, 112, 52, 6, 215, 178, 30, 163, 176, 208, 8, 202, 85, 128, 64, 68, 222, 33, 207, 70, 13, 42, 184, 21, 99, 236, 66, 89, 229, 47, 84, 56, 139, 144, 201, 225, 204, 28, 146, 37, 197, 11, 120, 87, 231, 192, 117, 4, 172, 98, 69, 211, 137, 203, 180, 164, 119, 45, 125, 58, 168, 162, 80, 9, 171, 221, 61, 90, 232, 54, 148, 41, 151, 60, 48, 19, 132, 17, 217, 49, 53, 141, 22, 27, 194, 175, 218, 96, 149, 43, 206, 79, 50, 193, 227, 94, 26, 51, 216, 219, 224, 86, 213, 63, 20, 239, 35, 72, 143, 7, 228, 34, 104, 78, 136, 3, 234, 181, 116, 233, 140, 46, 57, 179, 100, 71, 24, 220, 134, 88, 25, 209, 76, 238, 31, 101, 158, 142, 62, 174, 199, 59, 2, 38, 129, 154, 169, 18, 92, 130, 145, 114, 122, 82, 153, 15, 191, 147, 32, 214, 235, 39, 124, 121, 198, 74, 187, 212, 44, 23, 65, 155, 111 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.68", "11 0.42", "12 0.14", "13 -0.14", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.53", "20 -0.15", "21 0.08", "22 -0.15", "23 -0.15", "24 0.08", "3 -0.53", "31 0.36", "37 0.4", "38 0.15", "39 0.15", "4 -0.53", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.45", "46 0.45", "47 0.45", "5 -0.9", "6 0.27", "7 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 1 acceptor", "1 1 donor", "1 2 donor", "1 3 donor", "1 4 donor", "1 5 cation", "1 5 donor", "5 5 6 7 8 9 rings", "6 13 15 16 19 20 21 rings", "6 14 17 18 22 23 24 rings" } } }, count { heavy-atom 24, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 20 } } }